2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C28H45Cl3O8Si — CID 11028661

About 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11028661) has the molecular formula C28H45Cl3O8Si and a molecular weight of 644.11 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• PubChem CID: 11028661
• Molecular Formula: C28H45Cl3O8Si
• Molecular Weight: 644.11 g/mol
• Exact Mass: 642.19
• IUPAC Name: 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• SMILES: C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)OCC(Cl)(Cl)Cl)O2)O1)[C@@H](C)C=O
• InChI: InChI=1S/C28H45Cl3O8Si/c1-8-40(9-2,10-3)39-26(7)14-24(11-19(4)20(5)16-32)38-27(17-26)15-23(36-21(6)33)12-22(37-27)13-25(34)35-18-28(29,30)31/h16,20,22-24H,4,8-15,17-18H2,1-3,5-7H3/t20-,22+,23-,24-,26-,27+/m0/s1
• InChIKey: WXSOATPVHITEGP-DCFQGVOYSA-N
• XLogP: 6.84
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The IUPAC name of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11028661) is 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)OCC(Cl)(Cl)Cl)O2)O1)[C@@H](C)C=O.

What is the InChIKey of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The InChIKey is WXSOATPVHITEGP-DCFQGVOYSA-N. The full InChI is InChI=1S/C28H45Cl3O8Si/c1-8-40(9-2,10-3)39-26(7)14-24(11-19(4)20(5)16-32)38-27(17-26)15-23(36-21(6)33)12-22(37-27)13-25(34)35-18-28(29,30)31/h16,20,22-24H,4,8-15,17-18H2,1-3,5-7H3/t20-,22+,23-,24-,26-,27+/m0/s1.

What are the key properties of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 644.11 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11028661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).